tert-butyl 2-chloro-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C16H24ClN5O2 — CID 177163213

IUPACtert-butyl 2-chloro-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCN1CCN(c2nc(Cl)nc3c2CN(C(=O)OC(C)(C)C)C3)CC1
InChIInChI=1S/C16H24ClN5O2/c1-16(2,3)24-15(23)22-9-11-12(10-22)18-14(17)19-13(11)21-7-5-20(4)6-8-21/h5-10H2,1-4H3
InChIKeyODPOFLJEIJFXJI-UHFFFAOYSA-N
MW353.85 g/mol
LogP2.13
Rot. Bonds1

About tert-butyl 2-chloro-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-chloro-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 177163213) has the molecular formula C16H24ClN5O2 and a molecular weight of 353.85 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID177163213
Molecular FormulaC16H24ClN5O2
Molecular Weight353.85 g/mol
Exact Mass353.16
IUPAC Nametert-butyl 2-chloro-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCN1CCN(c2nc(Cl)nc3c2CN(C(=O)OC(C)(C)C)C3)CC1
InChIInChI=1S/C16H24ClN5O2/c1-16(2,3)24-15(23)22-9-11-12(10-22)18-14(17)19-13(11)21-7-5-20(4)6-8-21/h5-10H2,1-4H3
InChIKeyODPOFLJEIJFXJI-UHFFFAOYSA-N
XLogP2.13
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-chloro-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 177163213) is tert-butyl 2-chloro-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CN1CCN(c2nc(Cl)nc3c2CN(C(=O)OC(C)(C)C)C3)CC1.
What is the InChIKey of tert-butyl 2-chloro-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is ODPOFLJEIJFXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN5O2/c1-16(2,3)24-15(23)22-9-11-12(10-22)18-14(17)19-13(11)21-7-5-20(4)6-8-21/h5-10H2,1-4H3.
What are the key properties of tert-butyl 2-chloro-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-chloro-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 353.85 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 177163213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).